11954193 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 13 13 14 15 15 15 16 17 17 18 19 19 20 20 21 21 22 22 24 24 24 25 25 7 12 10 11 6 34 16 17 23 43 7 9 10 8 26 11 14 12 19 27 28 18 20 14 15 16 29 17 30 31 18 22 32 33 21 35 23 36 23 37 24 25 38 39 40 41 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 6 3 7 9 10 1 1 7 1 8 6 26 2 1 17 4 15 22 32 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 7.9688 7.7596 9.4916 4.1079 11.167 8.6256 7.7596 6.8935 9.3626 8.6256 6.8935 8.9575 5.0935 5.9996 4.1079 5.0935 3.5 5.9996 10.3907 9.5524 11.005 2.5 10.5831 2 2 7.0725 9.2362 8.8376 6.0068 3.5705 4.3589 3.2183 6.0068 9.4916 10.6368 9.2932 11.6215 2.5369 1.69 1.4631 1.38 2.31 11.7839 -0.6718 2.3 1.3 2.1383 -2.3347 0.8 0.3 0.8 0.133 1.8 1.8 -0.7748 0.7792 0.2654 0.4618 1.8209 1.3 2.3347 0.2562 -1.6223 -0.5773 1.3 -1.5229 2.1661 0.434 -0.2005 1.6924 2.3827 -0.3546 0.1526 -0.1051 1.8524 2.9547 1.92 0.8252 -2.1856 -0.5107 2.4761 2.703 1.8561 0.434 -0.1029 -2.2728 6 6 8 8 8 8 8 8 8 8 8 5 8 8 8 6 7 8 8 9 9 11 12 13 13 16 17 19 20 21 3 26 11 14 12 19 18 20 14 16 18 22 21 23 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 564 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0783800000000000000000000000000000122400000346080000000000048914000001A00000800000C54A098023206800006008002204200000208002020000888000608880D272286311A827820A5C0150BB807C0E0FC0EA0000208000800004000041000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,6S,13S)-6-isopropenyl-7,11,20-trioxapentacyclo[11.7.0.02,10.04,8.014,19]icosa-2(10),3,8,14(19),15,17-hexaene-13,17-diol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,6S,13S)-6-(1-methylethenyl)-7,11,20-trioxapentacyclo[11.7.0.02,10.04,8.014,19]eicosa-2(10),3,8,14(19),15,17-hexaene-13,17-diol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1<I>S</I>,6<I>S</I>,13<I>S</I>)-6-prop-1-en-2-yl-7,11,20-trioxapentacyclo[11.7.0.0<SUP>2,10</SUP>.0<SUP>4,8</SUP>.0<SUP>14,19</SUP>]icosa-2(10),3,8,14(19),15,17-hexaene-13,17-diol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,6S,13S)-6-prop-1-en-2-yl-7,11,20-trioxapentacyclo[11.7.0.02,10.04,8.014,19]icosa-2(10),3,8,14(19),15,17-hexaene-13,17-diol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,6S,13S)-6-prop-1-en-2-yl-7,11,20-trioxapentacyclo[11.7.0.02,10.04,8.014,19]icosa-2(10),3,8,14(19),15,17-hexaene-13,17-diol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,6S,13S)-6-isopropenyl-7,11,20-trioxapentacyclo[11.7.0.02,10.04,8.014,19]eicosa-2(10),3,8,14(19),15,17-hexaene-13,17-diol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H18O5/c1-10(2)15-6-11-5-13-17(8-16(11)24-15)23-9-20(22)14-4-3-12(21)7-18(14)25-19(13)20/h3-5,7-8,15,19,21-22H,1,6,9H2,2H3/t15-,19-,20+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MIYTVBARXCVVHZ-RYGJVYDSSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 338.11542367 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H18O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 338.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=C)C1CC2=CC3=C(C=C2O1)OCC4(C3OC5=C4C=CC(=C5)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=C)[C@@H]1CC2=CC3=C(C=C2O1)OC[C@@]4([C@H]3OC5=C4C=CC(=C5)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 68.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 338.11542367 25 3 3 0 0 0 0 0 1 -1